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SmY2ErIn4

Alexandria ALEX

Alex-ID: agm048301017 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmY2ErIn4
Alex-ID
agm048301017
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.66
ų
Cell a
5.3369
Å
Cell b
5.3369
Å
Cell c
7.5365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2ErIn4
Sm
1.00 · 12.5%
Y
2.00 · 25.0%
Er
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.4653
eV/atom
Corrected total energy
-37.0133
eV
Raw total energy
-37.0133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
3.5206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_85_spg111

Decomposition

Y5ErIn6 YEr3In4 SmYIn2

Computed at

2025-01-07 04:43:54

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048301017).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm048301017
data_agm048301017
_cell_length_a     5.33687
_cell_length_b     5.33687
_cell_length_c     7.53645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.65506
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.75187 1.00000
  In2 In 0.00000 0.50000 0.24813 1.00000
  In3 In 0.50000 0.00000 0.75187 1.00000
  In4 In 0.50000 0.00000 0.24813 1.00000
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